(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide

C21H35NO — CID 77014334

IUPAC(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide
SMILESC=C(C)CC[C@@H]1[C@H](C(=C)CC/C=C/C(=O)NCCC)CC1(C)C
InChIInChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
InChIKeyGCFYIBSBKKEKSL-AYLUNBTKSA-N
MW317.52 g/mol
LogP5.42
Rot. Bonds10

About (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide

(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide (PubChem CID 77014334) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide
PubChem CID77014334
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide
SMILESC=C(C)CC[C@@H]1[C@H](C(=C)CC/C=C/C(=O)NCCC)CC1(C)C
InChIInChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1
InChIKeyGCFYIBSBKKEKSL-AYLUNBTKSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide?
The IUPAC name of (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide (CID 77014334) is (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide.
What is the SMILES notation for (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide?
The canonical SMILES for (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide is C=C(C)CC[C@@H]1[C@H](C(=C)CC/C=C/C(=O)NCCC)CC1(C)C.
What is the InChIKey of (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide?
The InChIKey is GCFYIBSBKKEKSL-AYLUNBTKSA-N. The full InChI is InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1.
What are the key properties of (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide?
(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide has a molecular weight of 317.52 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-propylhepta-2,6-dienamide is sourced from PubChem (CID 77014334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).